{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,17]],"date-time":"2025-11-17T01:30:50Z","timestamp":1763343050132,"version":"3.45.0"},"reference-count":45,"publisher":"Tech Science Press","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["CMC"],"published-print":{"date-parts":[[2025]]},"DOI":"10.32604\/cmc.2025.065091","type":"journal-article","created":{"date-parts":[[2025,4,29]],"date-time":"2025-04-29T23:09:07Z","timestamp":1745968147000},"page":"4085-4095","source":"Crossref","is-referenced-by-count":0,"title":["Electronic Structure Computations and Optical Spectroscopy Studies of ScNiBi and YNiBi Compounds"],"prefix":"10.32604","volume":"83","author":[{"given":"Yury V.","family":"Knyazev","sequence":"first","affiliation":[]},{"given":"Semyon T.","family":"Baidak","sequence":"additional","affiliation":[]},{"given":"Yury I.","family":"Kuz\u2019min","sequence":"additional","affiliation":[]},{"given":"Alexey V.","family":"Lukoyanov","sequence":"additional","affiliation":[]}],"member":"17807","published-online":{"date-parts":[[2025]]},"reference":[{"key":"ref1","first-page":"1463","article-title":"Machine learning-based methods for materials inverse design: a review","volume":"82","author":"Liu","year":"2025","journal-title":"Comput Mater Contin"},{"key":"ref2","first-page":"73","volume":"39","author":"Yan","year":"2014","journal-title":"Comput Mater Contin"},{"key":"ref3","doi-asserted-by":"crossref","first-page":"101017","DOI":"10.1016\/j.pmatsci.2022.101017","article-title":"Heusler alloys: past, properties, new alloys, and prospects","volume":"132","author":"Tavares","year":"2023","journal-title":"Prog Mater Sci"},{"key":"ref4","doi-asserted-by":"crossref","first-page":"6339","DOI":"10.1038\/s41467-023-41982-4","article-title":"Colossal negative magnetoresistance in field-induced Weyl semimetal of magnetic half-Heusler compound","volume":"14","author":"Ueda","year":"2023","journal-title":"Nat Commun"},{"key":"ref5","doi-asserted-by":"crossref","first-page":"365002","DOI":"10.1088\/0022-3727\/47\/36\/365002","article-title":"The magnetic, electronic and optical properties of HoRhGe","volume":"47","author":"Gupta","year":"2014","journal-title":"J Phys D Appl Phys"},{"key":"ref6","doi-asserted-by":"crossref","first-page":"822","DOI":"10.1016\/j.jallcom.2019.01.128","article-title":"Structural and magnetotransport properties of topological trivial LuNiBi single crystals","volume":"784","author":"Chen","year":"2019","journal-title":"J Alloys Compd"},{"key":"ref7","doi-asserted-by":"crossref","first-page":"224511","DOI":"10.1103\/PhysRevB.97.224511","article-title":"Superconductivity in the half-Heusler compound TbPdBi","volume":"97","author":"Xiao","year":"2018","journal-title":"Phys Rev B"},{"key":"ref8","first-page":"1905","article-title":"First principles calculations for corrosion in Mg-Li-Al alloys with focus on corrosion resistance: a comprehensive review","volume":"81","author":"Khan","year":"2024","journal-title":"Comput Mater Contin"},{"key":"ref9","doi-asserted-by":"crossref","first-page":"063001","DOI":"10.1088\/0268-1242\/27\/6\/063001","article-title":"Half-Heusler compounds: novel materials for energy and spintronic applications","volume":"27","author":"Casper","year":"2012","journal-title":"Semicond Sci Technol"},{"key":"ref10","doi-asserted-by":"crossref","first-page":"2450283","DOI":"10.1142\/S021798492450283X","article-title":"Electro-optic and transport properties with stability parameters of cubic KMgX (X = P, As, Sb, and Bi) Half-Heusler materials: appropriate for green energy applications","volume":"38","author":"Menaria","year":"2024","journal-title":"Mod Phys Lett B"},{"key":"ref11","doi-asserted-by":"crossref","first-page":"1187","DOI":"10.1126\/science.ads9584","article-title":"Piezoelectricity in Half-Heusler narrow-bandgap semiconductors","volume":"387","author":"Huang","year":"2025","journal-title":"Science"},{"key":"ref12","doi-asserted-by":"crossref","first-page":"12924","DOI":"10.1038\/ncomms12924","article-title":"Observation of unusual topological surface states in half-Heusler compounds LnPtBi (Ln = Lu, Y)","volume":"7","author":"Liu","year":"2016","journal-title":"Nat Commun"},{"key":"ref13","doi-asserted-by":"crossref","first-page":"060903","DOI":"10.1063\/5.0006118","article-title":"Rare-earth based half-Heusler topological quantum materials: a perspective","volume":"8","author":"Singh","year":"2020","journal-title":"APL Mater"},{"key":"ref14","doi-asserted-by":"crossref","first-page":"100900","DOI":"10.1016\/j.mtphys.2022.100900","article-title":"Conventional Half-Heusler alloys advance state-of-the-art thermoelectric properties","volume":"28","author":"Mitra","year":"2022","journal-title":"Mater Today Phys"},{"key":"ref15","doi-asserted-by":"crossref","first-page":"9595","DOI":"10.1021\/acsaem.4c01652","volume":"7","author":"Paul","year":"2024","journal-title":"ACS Appl Energy Mater"},{"key":"ref16","doi-asserted-by":"crossref","first-page":"174302","DOI":"10.1103\/PhysRevB.109.174302","article-title":"Multiphonon interaction and thermal conductivity in Half-Heusler LuNiBi","volume":"109","author":"Li","year":"2024","journal-title":"Phys Rev B"},{"key":"ref17","doi-asserted-by":"crossref","first-page":"108524","DOI":"10.1016\/j.mssp.2024.108524","article-title":"Computational analysis on novel Half Heusler alloys XPdSi (X = Ti, Zr, Hf) for waste heat recycling process","volume":"180","author":"Shobana Priyanka","year":"2024","journal-title":"Mater Sci Semicond Process"},{"key":"ref18","doi-asserted-by":"crossref","first-page":"12630","DOI":"10.1021\/acsaem.2c02269","article-title":"Discovery of YbNiSb-based Half-Heusler alloys as promising thermoelectric materials","volume":"5","author":"Huang","year":"2022","journal-title":"ACS Appl Energy Mater"},{"key":"ref19","doi-asserted-by":"crossref","first-page":"3300","DOI":"10.1038\/s41467-023-38446-0","article-title":"Half-Heusler alloys as emerging high power density thermoelectric cooling materials","volume":"14","author":"Zhu","year":"2023","journal-title":"Nat Commun"},{"key":"ref20","doi-asserted-by":"crossref","first-page":"8025","DOI":"10.1021\/acsaem.4c01302","article-title":"Enhanced thermoelectric performance of ZrCoSb Half-Heusler compounds by Sn-Bi codoping","volume":"7","author":"Tan","year":"2024","journal-title":"ACS Appl Energy Mater"},{"key":"ref21","doi-asserted-by":"crossref","first-page":"100200","DOI":"10.1016\/j.mtphys.2020.100200","article-title":"A new defective 19-electron TiPtSb Half-Heusler thermoelectric compound with heavy band and low lattice thermal conductivity","volume":"13","author":"Fang","year":"2020","journal-title":"Mater Today Phys"},{"key":"ref22","doi-asserted-by":"crossref","first-page":"105106","DOI":"10.1063\/1.4978015","article-title":"Observation of weak antilocalization effect in high-quality ScNiBi single crystal","volume":"121","author":"Deng","year":"2017","journal-title":"J Appl Phys"},{"key":"ref23","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1016\/j.jallcom.2015.12.139","article-title":"Importance of spin-orbit coupling in power factor calculations for Half-Heusler ANiB (A = Ti, Hf, Sc, Y; B = Sn, Sb, Bi)","volume":"663","author":"Guo","year":"2016","journal-title":"J Alloys Compd"},{"key":"ref24","doi-asserted-by":"crossref","first-page":"533","DOI":"10.12693\/APhysPolA.138.533","volume":"138","author":"Winiarski","year":"2020","journal-title":"Acta Phys Pol A"},{"key":"ref25","doi-asserted-by":"crossref","first-page":"205101","DOI":"10.1063\/1.4921811","article-title":"Synthesis and thermoelectric properties of Half-Heusler alloy YNiBi","volume":"117","author":"Li","year":"2015","journal-title":"J Appl Phys"},{"key":"ref26","doi-asserted-by":"crossref","first-page":"23172","DOI":"10.1038\/srep23172","article-title":"NMR evidence for the topologically nontrivial nature in a family of Half-heusler compounds","volume":"6","author":"Zhang","year":"2016","journal-title":"Sci Rep"},{"key":"ref27","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1006\/jssc.2002.9670","article-title":"Equiatomic rare earth (Ln) transition metal antimonides LnTSb (T = Rh, Ir) and bismuthides LnTBi (T = Rh, Ni, Pd, Pt)","volume":"168","author":"Haase","year":"2002","journal-title":"J Solid State Chem"},{"key":"ref28","doi-asserted-by":"crossref","first-page":"106507","DOI":"10.1016\/j.solidstatesciences.2020.106507","article-title":"A first principle study of structural, elastic, electronic and thermodynamic properties of Half-Heusler compounds YNiPn (Pn = As, Sb and Bi)","volume":"112","author":"Sarwan","year":"2021","journal-title":"Solid State Sci"},{"key":"ref29","doi-asserted-by":"crossref","first-page":"2476","DOI":"10.1002\/jcc.27455","article-title":"A systematic first-principles investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of Half-Heusler ANiX (A = Sc, Ti, Y, Zr, Hf; X = Bi, Sn) for spintronics and optoelectronics applications","volume":"45","author":"Tarekuzzaman","year":"2024","journal-title":"J Comput Chem"},{"key":"ref30","doi-asserted-by":"crossref","first-page":"111147","DOI":"10.1016\/j.commatsci.2021.111147","volume":"204","author":"Miranda","year":"2022","journal-title":"Comput Mater Sci"},{"key":"ref31","doi-asserted-by":"crossref","first-page":"046502","DOI":"10.1088\/2053-1591\/aab7ca","article-title":"Investigation of strain effect on electronic, chemical bonding, magnetic and phonon properties of ScNiBi: a DFT study","volume":"5","author":"Bano","year":"2018","journal-title":"Mater Res Express"},{"key":"ref32","doi-asserted-by":"crossref","first-page":"046528","DOI":"10.1088\/2053-1591\/aabbf1","article-title":"Tuning the thermoelectric properties of YNiBi Half-Heusler alloy","volume":"5","author":"Sharma","year":"2018","journal-title":"Mater Res Express"},{"key":"ref33","first-page":"757","volume":"60","author":"Wang","year":"2019","journal-title":"Comput Mater Contin"},{"key":"ref34","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1140\/epjb\/s10051-023-00633-9","volume":"96","author":"Missoum","year":"2023","journal-title":"Eur Phys J B"},{"key":"ref35","first-page":"061601","article-title":"First-principle investigation of physical properties of MNiBi: (M = Sc, Y) Half-Heusler compounds","volume":"68","author":"Missoum","year":"2022","journal-title":"Rev Mex Fis"},{"key":"ref36","doi-asserted-by":"crossref","DOI":"10.1002\/9780470060193","author":"Fujiwara","year":"2007","journal-title":"Spectroscopic ellipsometry: principles and applications"},{"key":"ref37","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized gradient approximation made simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys Rev Lett"},{"key":"ref38","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1038\/s41524-018-0127-2","article-title":"Precision and efficiency in solid-state pseudopotential calculations","volume":"4","author":"Prandini","year":"2018","journal-title":"npj Comput Mater"},{"key":"ref39","first-page":"1287","article-title":"Predicting the electronic and structural properties of two-dimensional materials using machine learning","volume":"67","author":"Alibagheri","year":"2021","journal-title":"Comput Mater Contin"},{"key":"ref40","doi-asserted-by":"crossref","first-page":"465901","DOI":"10.1088\/1361-648X\/aa8f79","article-title":"Advanced capabilities for materials modelling with Quantum ESPRESSO","volume":"29","author":"Giannozzi","year":"2017","journal-title":"J Phys Condens Matter"},{"key":"ref41","doi-asserted-by":"crossref","first-page":"1099","DOI":"10.1364\/AO.22.001099","article-title":"Optical properties of the metals Al, Co, Cu, Au, Fe, Pb, Ni, Pd, Pt, Ag, Ti and W in the infrared and far infrared","volume":"22","author":"Ordal","year":"1983","journal-title":"Appl Opt"},{"journal-title":"Handbook of optical constants of solids","year":"1998","author":"Palik","key":"ref42"},{"key":"ref43","doi-asserted-by":"crossref","first-page":"094410","DOI":"10.1103\/PhysRevB.73.094410","volume":"73","author":"Knyazev","year":"2006","journal-title":"Phys Rev B"},{"key":"ref44","doi-asserted-by":"crossref","first-page":"112466","DOI":"10.1016\/j.optmat.2022.112466","article-title":"Spectral characteristics and electronic structure of semimetallic ScSb and YSb","volume":"129","author":"Knyazev","year":"2022","journal-title":"Opt Mater"},{"key":"ref45","doi-asserted-by":"crossref","first-page":"448","DOI":"10.1021\/acs.jpca.4c01251","volume":"128","author":"Ji","year":"2024","journal-title":"J Phys Chem A"}],"container-title":["Computers, Materials &amp; Continua"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/cdn.techscience.cn\/files\/cmc\/2025\/TSP_CMC-83-3\/TSP_CMC_65091\/TSP_CMC_65091.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,11,17]],"date-time":"2025-11-17T01:28:27Z","timestamp":1763342907000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.techscience.com\/cmc\/v83n3\/61071"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025]]},"references-count":45,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2025]]},"published-print":{"date-parts":[[2025]]}},"URL":"https:\/\/doi.org\/10.32604\/cmc.2025.065091","relation":{},"ISSN":["1546-2226"],"issn-type":[{"type":"electronic","value":"1546-2226"}],"subject":[],"published":{"date-parts":[[2025]]}}}